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	hartrees
Energy at 0K	-1035.885004
Energy at 298.15K	-1035.886006
HF Energy	-1035.885004
Nuclear repulsion energy	238.836243

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)	IR Intensities (km mol^-1)
1	A'	3417	3373	59.12
2	A'	3068	3028	0.64
3	A'	2169	2140	14.09
4	A'	1237	1221	32.57
5	A'	985	972	56.48
6	A'	675	667	54.20
7	A'	644	635	14.49
8	A'	440	434	8.60
9	A'	259	256	0.19
10	A'	201	198	2.73
11	A"	1177	1161	16.04
12	A"	669	660	193.78
13	A"	644	635	21.84
14	A"	437	432	4.03
15	A"	147	145	1.41

Atom	x (Å)	y (Å)	z (Å)
C1	-1.647	1.997	0.000
C2	-0.730	1.214	0.000
C3	0.385	0.304	0.000
Cl4	0.385	-0.724	1.489
Cl5	0.385	-0.724	-1.489
H6	-2.462	2.685	0.000
H7	1.342	0.823	0.000

	C1	C2	C3	Cl4	Cl5	H6	H7
C1		1.2061	2.6447	3.7078	3.7078	1.0662	3.2118
C2	1.2061		1.4387	2.6857	2.6857	2.2723	2.1089
C3	2.6447	1.4387		1.8092	1.8092	3.7108	1.0894
Cl4	3.7078	2.6857	1.8092		2.9778	4.6838	2.3509
Cl5	3.7078	2.6857	1.8092	2.9778		4.6838	2.3509
H6	1.0662	2.2723	3.7108	4.6838	4.6838		4.2352
H7	3.2118	2.1089	1.0894	2.3509	2.3509	4.2352

atom1	atom2	atom3	angle	atom1	atom2	atom3	angle
C1	C2	C3	178.720	C2	C1	H6	179.694
C2	C3	Cl4	111.051	C2	C3	Cl5	111.051
C2	C3	H7	112.323	Cl4	C3	Cl5	110.765
Cl4	C3	H7	105.706	Cl5	C3	H7	105.706

All results from a given calculation for CHCl₂CCH (3,3-dichloropropyne)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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Number	Element	Mulliken
1	C	-0.117
2	C	0.530
3	C	-0.405
4	Cl	-0.209
5	Cl	-0.209
6	H	0.205
7	H	0.204

	x	y	z	Total
	-0.309	1.828	0.000	1.854
CHELPG
AIM
ESP

	x	y	z
x	9.375	-2.626	0.000
y	-2.626	10.445	0.000
z	0.000	0.000	10.195

<r²>	193.245
(<r²>)^1/2	13.901

All results from a given calculation for CHCl2CCH (3,3-dichloropropyne)

using model chemistry: B97D3/6-311+G(3df,2p)

States and conformations

All results from a given calculation for CHCl₂CCH (3,3-dichloropropyne)